tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate

C30H32N6O3S — CID 67490049

IUPACtert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C30H32N6O3S/c1-30(2,3)39-29(37)36-17-13-21(14-18-36)27-32-16-12-25(34-27)35-28-24(38-22-9-5-4-6-10-22)19-23(20-33-28)40-26-11-7-8-15-31-26/h4-12,15-16,19-21H,13-14,17-18H2,1-3H3,(H,32,33,34,35)
InChIKeyHKSRPQWDMUWXDC-UHFFFAOYSA-N
MW556.69 g/mol
LogP7.07
Rot. Bonds7

About tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 67490049) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID67490049
Molecular FormulaC30H32N6O3S
Molecular Weight556.69 g/mol
Exact Mass556.23
IUPAC Nametert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C30H32N6O3S/c1-30(2,3)39-29(37)36-17-13-21(14-18-36)27-32-16-12-25(34-27)35-28-24(38-22-9-5-4-6-10-22)19-23(20-33-28)40-26-11-7-8-15-31-26/h4-12,15-16,19-21H,13-14,17-18H2,1-3H3,(H,32,33,34,35)
InChIKeyHKSRPQWDMUWXDC-UHFFFAOYSA-N
XLogP7.07
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[[5-(2-methoxyethylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 68705514
tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 66994815
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
CID 87228824
tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate
CID 68704193
tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
CID 59374012
1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291703
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 58533472
1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291790
tert-butyl 4-[4-(4-fluoropyrazol-1-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 176759464
tert-butyl 4-[1-(pyridin-2-ylamino)pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 110090105
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate (CID 67490049) is tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nccc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is HKSRPQWDMUWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-30(2,3)39-29(37)36-17-13-21(14-18-36)27-32-16-12-25(34-27)35-28-24(38-22-9-5-4-6-10-22)19-23(20-33-28)40-26-11-7-8-15-31-26/h4-12,15-16,19-21H,13-14,17-18H2,1-3H3,(H,32,33,34,35).
What are the key properties of tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67490049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).